N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide

C18H21N5O3 — CID 49430969

IUPACN-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-12-11-17(22-9-7-15(8-10-22)20-13(2)24)21-18(19-12)14-3-5-16(6-4-14)23(25)26/h3-6,11,15H,7-10H2,1-2H3,(H,20,24)
InChIKeyQJXKUJNIXUKDIU-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.47
Rot. Bonds4

About N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 49430969) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID49430969
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-12-11-17(22-9-7-15(8-10-22)20-13(2)24)21-18(19-12)14-3-5-16(6-4-14)23(25)26/h3-6,11,15H,7-10H2,1-2H3,(H,20,24)
InChIKeyQJXKUJNIXUKDIU-UHFFFAOYSA-N
XLogP2.47
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
N-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetamide
CID 114766577
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
1-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperidin-4-amine
CID 56767077
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
(2R)-N-cyclopropyl-2-[4-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 52511508
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
CID 146089635
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 49430969) is N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2cc(C)nc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is QJXKUJNIXUKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-11-17(22-9-7-15(8-10-22)20-13(2)24)21-18(19-12)14-3-5-16(6-4-14)23(25)26/h3-6,11,15H,7-10H2,1-2H3,(H,20,24).
What are the key properties of N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 49430969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).